2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine

C14H21F3N2 — CID 63051526

IUPAC2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine
SMILESCC(C)C(CNCc1cc(F)c(F)c(F)c1)N(C)C
InChIInChI=1S/C14H21F3N2/c1-9(2)13(19(3)4)8-18-7-10-5-11(15)14(17)12(16)6-10/h5-6,9,13,18H,7-8H2,1-4H3
InChIKeyWAANNZXTEQMLST-UHFFFAOYSA-N
MW274.33 g/mol
LogP2.78
Rot. Bonds6

About 2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine

2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine (PubChem CID 63051526) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine
PubChem CID63051526
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine
SMILESCC(C)C(CNCc1cc(F)c(F)c(F)c1)N(C)C
InChIInChI=1S/C14H21F3N2/c1-9(2)13(19(3)4)8-18-7-10-5-11(15)14(17)12(16)6-10/h5-6,9,13,18H,7-8H2,1-4H3
InChIKeyWAANNZXTEQMLST-UHFFFAOYSA-N
XLogP2.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine with MolForge

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Related Compounds

1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 81002469
1-N-[(4-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43205416
1-N-[(3-chloro-4-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 81144020
2-N,2-N,3-trimethyl-1-N-[(4-methylphenyl)methyl]butane-1,2-diamine
CID 18804091
4-[[[2-(dimethylamino)-3-methylbutyl]amino]methyl]phenol
CID 43205412
1-N-[[4-(difluoromethoxy)phenyl]methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43205421
1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine
CID 119126444
1-N-[(3-methoxyphenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43205422
2-piperidin-1-yl-N-[(3,4,5-trifluorophenyl)methyl]propan-1-amine
CID 63051224
N,N-dimethyl-1-[[(3,4,5-trifluorophenyl)methylamino]methyl]cyclobutan-1-amine
CID 105415319
2,6-difluoro-N-methyl-N-(2-methylpropyl)-4-[(2-methylpropylamino)methyl]aniline
CID 63552445
1-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43205575

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine?
The IUPAC name of 2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine (CID 63051526) is 2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine.
What is the SMILES notation for 2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine?
The canonical SMILES for 2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine is CC(C)C(CNCc1cc(F)c(F)c(F)c1)N(C)C.
What is the InChIKey of 2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine?
The InChIKey is WAANNZXTEQMLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2/c1-9(2)13(19(3)4)8-18-7-10-5-11(15)14(17)12(16)6-10/h5-6,9,13,18H,7-8H2,1-4H3.
What are the key properties of 2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine?
2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine has a molecular weight of 274.33 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine is sourced from PubChem (CID 63051526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).